3-[[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]-methoxymethyl]benzamide

C31H26F3N3O4 — CID 91602465

About 3-[[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]-methoxymethyl]benzamide

3-[[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]-methoxymethyl]benzamide (PubChem CID 91602465) has the molecular formula C31H26F3N3O4 and a molecular weight of 561.56 g/mol. Its IUPAC name is 3-[[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]-methoxymethyl]benzamide.

Molecular Properties

• Compound Name: 3-[[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]-methoxymethyl]benzamide
• PubChem CID: 91602465
• Molecular Formula: C31H26F3N3O4
• Molecular Weight: 561.56 g/mol
• Exact Mass: 561.19
• IUPAC Name: 3-[[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]-methoxymethyl]benzamide
• SMILES: COC(Oc1ccc(-c2cc(C(F)(F)F)c(C#N)c(=O)n2Cc2ccc(C)cc2C)cc1)c1cccc(C(N)=O)c1
• InChI: InChI=1S/C31H26F3N3O4/c1-18-7-8-23(19(2)13-18)17-37-27(15-26(31(32,33)34)25(16-35)29(37)39)20-9-11-24(12-10-20)41-30(40-3)22-6-4-5-21(14-22)28(36)38/h4-15,30H,17H2,1-3H3,(H2,36,38)
• InChIKey: QNCSXFPVSZXTJO-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 107.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.56
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]-methoxymethyl]benzamide?

The IUPAC name of 3-[[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]-methoxymethyl]benzamide (CID 91602465) is 3-[[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]-methoxymethyl]benzamide.

What is the SMILES notation for 3-[[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]-methoxymethyl]benzamide?

The canonical SMILES for 3-[[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]-methoxymethyl]benzamide is COC(Oc1ccc(-c2cc(C(F)(F)F)c(C#N)c(=O)n2Cc2ccc(C)cc2C)cc1)c1cccc(C(N)=O)c1.

What is the InChIKey of 3-[[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]-methoxymethyl]benzamide?

The InChIKey is QNCSXFPVSZXTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F3N3O4/c1-18-7-8-23(19(2)13-18)17-37-27(15-26(31(32,33)34)25(16-35)29(37)39)20-9-11-24(12-10-20)41-30(40-3)22-6-4-5-21(14-22)28(36)38/h4-15,30H,17H2,1-3H3,(H2,36,38).

What are the key properties of 3-[[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]-methoxymethyl]benzamide?

3-[[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]-methoxymethyl]benzamide has a molecular weight of 561.56 g/mol, XLogP of 5.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]-methoxymethyl]benzamide is sourced from PubChem (CID 91602465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).